3-[2-(3-methoxyphenyl)phenyl]-1-(oxan-3-ylmethyl)urea

• ChemBase编号: 524104
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)NCC1COCCC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)NCC1CCCOC1
• InChI: InChI=1S/C20H24N2O3/c1-24-17-8-4-7-16(12-17)18-9-2-3-10-19(18)22-20(23)21-13-15-6-5-11-25-14-15/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H2,21,22,23)
• InChIKey: PBAFLABXPLUNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)phenyl]-1-(oxan-3-ylmethyl)urea
• IUPAC传统名: 3-[2-(3-methoxyphenyl)phenyl]-1-(oxan-3-ylmethyl)urea
• 别名: N-(3'-methoxybiphenyl-2-yl)-N'-(tetrahydro-2H-pyran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.912502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0539844
• LogD (pH = 7.4): 3.0539832
• Log P: 3.0539844
• 摩尔折射率: 99.2885 cm^3
• 极化性: 38.986816 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.27
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5